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torchmd / torchmd-net

Training neural network potentials
MIT License
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Double precision #181

Closed RaulPPelaez closed 1 year ago

RaulPPelaez commented 1 year ago

TorchMD-Net does not really understand anything other than float32. For production runs this is probably fine, but I believe it would be useful to be able to pass a dtype argument to TorchMD-Net and run the full model in double for testing/development purposes. For instance, to check gradients using torch.autograd.gradcheck.

This amounts to adding a bunch of dtype=dtype here and there. What do you think?

raimis commented 1 year ago

Yes, it will be useful for debugging.

RaulPPelaez commented 1 year ago

Closing, opened #182 to work on this.